(2-chloro-3-ethylphenyl) ethaneperoxoate

C10H11ClO3 — CID 142665934

IUPAC(2-chloro-3-ethylphenyl) ethaneperoxoate
SMILESCCc1cccc(OOC(C)=O)c1Cl
InChIInChI=1S/C10H11ClO3/c1-3-8-5-4-6-9(10(8)11)14-13-7(2)12/h4-6H,3H2,1-2H3
InChIKeyTWOZKWGXBZUSRR-UHFFFAOYSA-N
MW214.65 g/mol
LogP2.76
Rot. Bonds3

About (2-chloro-3-ethylphenyl) ethaneperoxoate

(2-chloro-3-ethylphenyl) ethaneperoxoate (PubChem CID 142665934) has the molecular formula C10H11ClO3 and a molecular weight of 214.65 g/mol. Its IUPAC name is (2-chloro-3-ethylphenyl) ethaneperoxoate.

Molecular Properties

Compound Name(2-chloro-3-ethylphenyl) ethaneperoxoate
PubChem CID142665934
Molecular FormulaC10H11ClO3
Molecular Weight214.65 g/mol
Exact Mass214.04
IUPAC Name(2-chloro-3-ethylphenyl) ethaneperoxoate
SMILESCCc1cccc(OOC(C)=O)c1Cl
InChIInChI=1S/C10H11ClO3/c1-3-8-5-4-6-9(10(8)11)14-13-7(2)12/h4-6H,3H2,1-2H3
InChIKeyTWOZKWGXBZUSRR-UHFFFAOYSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2-chloro-3-ethylphenyl) ethaneperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3-dichlorophenyl) ethaneperoxoate
CID 87265241
(2-chlorophenyl) ethaneperoxoate
CID 23043492
(2,6-diethylphenyl) acetate
CID 23273842
(2-ethyl-4-propan-2-ylphenyl) ethaneperoxoate
CID 91196690
[2-(2,4,5-trichlorophenyl)phenyl] ethaneperoxoate
CID 87699864
[2-chloro-3-(2-methylpropyl)phenyl] propanoate
CID 67822208
(2,5-dichlorophenyl) ethaneperoxoate
CID 87566974
1-bromo-3-(2-chloro-3-ethylphenyl)propan-2-one
CID 134616222
1-chloro-3-[2-chloro-3-(fluoromethoxy)phenyl]propan-2-one
CID 170836566
acetic acid;1,3-diethyl-2-iodobenzene
CID 175748733
1-(2-ethoxy-6-ethylphenyl)ethanone
CID 147544535
(2-methoxy-6-propylphenyl) acetate
CID 170893292

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-ethylphenyl) ethaneperoxoate?
The IUPAC name of (2-chloro-3-ethylphenyl) ethaneperoxoate (CID 142665934) is (2-chloro-3-ethylphenyl) ethaneperoxoate.
What is the SMILES notation for (2-chloro-3-ethylphenyl) ethaneperoxoate?
The canonical SMILES for (2-chloro-3-ethylphenyl) ethaneperoxoate is CCc1cccc(OOC(C)=O)c1Cl.
What is the InChIKey of (2-chloro-3-ethylphenyl) ethaneperoxoate?
The InChIKey is TWOZKWGXBZUSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3/c1-3-8-5-4-6-9(10(8)11)14-13-7(2)12/h4-6H,3H2,1-2H3.
What are the key properties of (2-chloro-3-ethylphenyl) ethaneperoxoate?
(2-chloro-3-ethylphenyl) ethaneperoxoate has a molecular weight of 214.65 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-ethylphenyl) ethaneperoxoate is sourced from PubChem (CID 142665934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).